4-(1,1-dioxo-1,2-thiazolidin-2-yl)aniline

C9H12N2O2S — CID 11816685

IUPAC4-(1,1-dioxo-1,2-thiazolidin-2-yl)aniline
SMILESNc1ccc(N2CCCS2(=O)=O)cc1
InChIInChI=1S/C9H12N2O2S/c10-8-2-4-9(5-3-8)11-6-1-7-14(11,12)13/h2-5H,1,6-7,10H2
InChIKeyBISNTORNTSHTAX-UHFFFAOYSA-N
MW212.27 g/mol
LogP0.81
Rot. Bonds1

About 4-(1,1-dioxo-1,2-thiazolidin-2-yl)aniline

4-(1,1-dioxo-1,2-thiazolidin-2-yl)aniline (PubChem CID 11816685) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is 4-(1,1-dioxo-1,2-thiazolidin-2-yl)aniline.

Molecular Properties

Compound Name4-(1,1-dioxo-1,2-thiazolidin-2-yl)aniline
PubChem CID11816685
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Name4-(1,1-dioxo-1,2-thiazolidin-2-yl)aniline
SMILESNc1ccc(N2CCCS2(=O)=O)cc1
InChIInChI=1S/C9H12N2O2S/c10-8-2-4-9(5-3-8)11-6-1-7-14(11,12)13/h2-5H,1,6-7,10H2
InChIKeyBISNTORNTSHTAX-UHFFFAOYSA-N
XLogP0.81
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxo-1,2-thiazolidin-2-yl)aniline?
The IUPAC name of 4-(1,1-dioxo-1,2-thiazolidin-2-yl)aniline (CID 11816685) is 4-(1,1-dioxo-1,2-thiazolidin-2-yl)aniline.
What is the SMILES notation for 4-(1,1-dioxo-1,2-thiazolidin-2-yl)aniline?
The canonical SMILES for 4-(1,1-dioxo-1,2-thiazolidin-2-yl)aniline is Nc1ccc(N2CCCS2(=O)=O)cc1.
What is the InChIKey of 4-(1,1-dioxo-1,2-thiazolidin-2-yl)aniline?
The InChIKey is BISNTORNTSHTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c10-8-2-4-9(5-3-8)11-6-1-7-14(11,12)13/h2-5H,1,6-7,10H2.
What are the key properties of 4-(1,1-dioxo-1,2-thiazolidin-2-yl)aniline?
4-(1,1-dioxo-1,2-thiazolidin-2-yl)aniline has a molecular weight of 212.27 g/mol, XLogP of 0.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxo-1,2-thiazolidin-2-yl)aniline is sourced from PubChem (CID 11816685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).